NP-MRD: Showing NP-Card for Heterophylliin D (NP0334016)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 21:41:26 UTC

Updated at

2024-09-09 21:41:26 UTC

NP-MRD ID

NP0334016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heterophylliin D

Description

Tannin constituent of Corylus heterophylla (Siberian filbert). Heterophylliin D is found in nuts.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920372D          

144159  0  0  1  0            999 V2000
   -1.7677   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    8.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   10.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    5.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    7.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    8.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   10.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   11.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   11.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    8.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0512    7.6614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5134    9.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    9.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   10.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -3.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   11.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   11.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    8.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    9.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   10.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   10.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    9.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    4.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7201    8.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6185   -1.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9001    8.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9622   -2.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4113    7.8435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2163   -2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    7.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    9.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    8.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3192   -4.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    8.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   12.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -6.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    7.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -4.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    9.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   11.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -4.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   12.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -6.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    9.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    3.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   10.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   10.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -5.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   11.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -5.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   10.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    3.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    7.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   10.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    8.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -2.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    9.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    5.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    7.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    4.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    6.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    9.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -2.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    9.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -3.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    7.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    6.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    8.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    8.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    9.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    8.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -2.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    7.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 11  2  0  0  0  0
 23 10  2  0  0  0  0
 24  1  1  0  0  0  0
 25  2  2  0  0  0  0
 26  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 12  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 38 37  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 41 39  1  0  0  0  0
 42 21  1  0  0  0  0
 42 40  1  0  0  0  0
 43 17  1  0  0  0  0
 44 22  1  0  0  0  0
 44 43  1  0  0  0  0
 45 24  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 47 27  2  0  0  0  0
 48 29  2  0  0  0  0
 49 30  2  0  0  0  0
 50 31  2  0  0  0  0
 51 32  2  0  0  0  0
 52 28  2  0  0  0  0
 53 33  2  0  0  0  0
 54 34  2  0  0  0  0
 55 37  2  0  0  0  0
 55 46  1  0  0  0  0
 56 38  2  0  0  0  0
 56 47  1  0  0  0  0
 57 39  2  0  0  0  0
 57 48  1  0  0  0  0
 58 40  2  0  0  0  0
 58 49  1  0  0  0  0
 59 41  2  0  0  0  0
 59 50  1  0  0  0  0
 60 42  2  0  0  0  0
 60 51  1  0  0  0  0
 61 43  2  0  0  0  0
 61 52  1  0  0  0  0
 62 44  2  0  0  0  0
 62 54  1  0  0  0  0
 63 53  1  0  0  0  0
 64 23  1  0  0  0  0
 64 63  2  0  0  0  0
 65 35  1  0  0  0  0
 66 36  1  0  0  0  0
 67 65  1  0  0  0  0
 68 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 71 14  1  0  0  0  0
 72 15  1  0  0  0  0
 73 22  1  0  0  0  0
 74 16  1  0  0  0  0
 75 17  1  0  0  0  0
 76 18  1  0  0  0  0
 77 19  1  0  0  0  0
 78 20  1  0  0  0  0
 79 21  1  0  0  0  0
 80 23  1  0  0  0  0
 81 69  1  0  0  0  0
 82 70  1  0  0  0  0
 83 24  1  0  0  0  0
 84 25  1  0  0  0  0
 85 26  1  0  0  0  0
 86 27  1  0  0  0  0
 87 28  1  0  0  0  0
 88 29  1  0  0  0  0
 89 30  1  0  0  0  0
 90 31  1  0  0  0  0
 91 32  1  0  0  0  0
 92 33  1  0  0  0  0
 93 45  1  0  0  0  0
 94 46  1  0  0  0  0
 95 47  1  0  0  0  0
 96 48  1  0  0  0  0
 97 49  1  0  0  0  0
 98 50  1  0  0  0  0
 99 51  1  0  0  0  0
100 52  1  0  0  0  0
101 53  1  0  0  0  0
102 54  1  0  0  0  0
103 55  1  0  0  0  0
104 56  1  0  0  0  0
105 57  1  0  0  0  0
106 58  1  0  0  0  0
107 59  1  0  0  0  0
108 60  1  0  0  0  0
109 61  1  0  0  0  0
110 62  1  0  0  0  0
111 63  1  0  0  0  0
112 71  2  0  0  0  0
113 72  2  0  0  0  0
114 73  2  0  0  0  0
115 74  2  0  0  0  0
116 75  2  0  0  0  0
117 76  2  0  0  0  0
118 77  2  0  0  0  0
119 78  2  0  0  0  0
120 79  2  0  0  0  0
121 80  2  0  0  0  0
122 12  1  0  0  0  0
122 72  1  0  0  0  0
123 13  1  0  0  0  0
123 73  1  0  0  0  0
124 34  1  0  0  0  0
124 64  1  0  0  0  0
125 35  1  0  0  0  0
125 81  1  0  0  0  0
126 36  1  0  0  0  0
126 82  1  0  0  0  0
127 65  1  0  0  0  0
127 75  1  0  0  0  0
128 66  1  0  0  0  0
128 74  1  0  0  0  0
129 67  1  0  0  0  0
129 76  1  0  0  0  0
130 68  1  0  0  0  0
130 77  1  0  0  0  0
131 69  1  0  0  0  0
131 78  1  0  0  0  0
132 70  1  0  0  0  0
132 79  1  0  0  0  0
133 71  1  0  0  0  0
 81133  1  6  0  0  0
134 80  1  0  0  0  0
 82134  1  1  0  0  0
 35135  1  1  0  0  0
 36136  1  6  0  0  0
 65137  1  6  0  0  0
 66138  1  1  0  0  0
 67139  1  1  0  0  0
 68140  1  6  0  0  0
 69141  1  6  0  0  0
 70142  1  1  0  0  0
 81143  1  1  0  0  0
 82144  1  6  0  0  0
M  END


  Mrv1652305221920372D          

144159  0  0  1  0            999 V2000
   -1.7677   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    8.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   10.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    5.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    7.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    8.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   10.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   11.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   11.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    8.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0512    7.6614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5134    9.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    9.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   10.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -3.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   11.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   11.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    8.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    9.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   10.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   10.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    9.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    4.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7201    8.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6185   -1.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9001    8.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9622   -2.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4113    7.8435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2163   -2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    7.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    9.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    8.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3192   -4.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    8.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   12.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -6.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    7.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -4.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    9.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   11.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -4.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   12.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -6.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    9.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    3.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   10.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   10.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -5.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   11.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -5.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   10.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    3.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    7.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   10.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    8.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -2.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    9.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    5.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    7.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    4.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    6.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    9.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -2.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    9.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -3.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    7.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    6.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    8.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    8.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    9.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    8.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -2.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    7.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 11  2  0  0  0  0
 23 10  2  0  0  0  0
 24  1  1  0  0  0  0
 25  2  2  0  0  0  0
 26  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 12  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 38 37  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 41 39  1  0  0  0  0
 42 21  1  0  0  0  0
 42 40  1  0  0  0  0
 43 17  1  0  0  0  0
 44 22  1  0  0  0  0
 44 43  1  0  0  0  0
 45 24  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 47 27  2  0  0  0  0
 48 29  2  0  0  0  0
 49 30  2  0  0  0  0
 50 31  2  0  0  0  0
 51 32  2  0  0  0  0
 52 28  2  0  0  0  0
 53 33  2  0  0  0  0
 54 34  2  0  0  0  0
 55 37  2  0  0  0  0
 55 46  1  0  0  0  0
 56 38  2  0  0  0  0
 56 47  1  0  0  0  0
 57 39  2  0  0  0  0
 57 48  1  0  0  0  0
 58 40  2  0  0  0  0
 58 49  1  0  0  0  0
 59 41  2  0  0  0  0
 59 50  1  0  0  0  0
 60 42  2  0  0  0  0
 60 51  1  0  0  0  0
 61 43  2  0  0  0  0
 61 52  1  0  0  0  0
 62 44  2  0  0  0  0
 62 54  1  0  0  0  0
 63 53  1  0  0  0  0
 64 23  1  0  0  0  0
 64 63  2  0  0  0  0
 65 35  1  0  0  0  0
 66 36  1  0  0  0  0
 67 65  1  0  0  0  0
 68 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 71 14  1  0  0  0  0
 72 15  1  0  0  0  0
 73 22  1  0  0  0  0
 74 16  1  0  0  0  0
 75 17  1  0  0  0  0
 76 18  1  0  0  0  0
 77 19  1  0  0  0  0
 78 20  1  0  0  0  0
 79 21  1  0  0  0  0
 80 23  1  0  0  0  0
 81 69  1  0  0  0  0
 82 70  1  0  0  0  0
 83 24  1  0  0  0  0
 84 25  1  0  0  0  0
 85 26  1  0  0  0  0
 86 27  1  0  0  0  0
 87 28  1  0  0  0  0
 88 29  1  0  0  0  0
 89 30  1  0  0  0  0
 90 31  1  0  0  0  0
 91 32  1  0  0  0  0
 92 33  1  0  0  0  0
 93 45  1  0  0  0  0
 94 46  1  0  0  0  0
 95 47  1  0  0  0  0
 96 48  1  0  0  0  0
 97 49  1  0  0  0  0
 98 50  1  0  0  0  0
 99 51  1  0  0  0  0
100 52  1  0  0  0  0
101 53  1  0  0  0  0
102 54  1  0  0  0  0
103 55  1  0  0  0  0
104 56  1  0  0  0  0
105 57  1  0  0  0  0
106 58  1  0  0  0  0
107 59  1  0  0  0  0
108 60  1  0  0  0  0
109 61  1  0  0  0  0
110 62  1  0  0  0  0
111 63  1  0  0  0  0
112 71  2  0  0  0  0
113 72  2  0  0  0  0
114 73  2  0  0  0  0
115 74  2  0  0  0  0
116 75  2  0  0  0  0
117 76  2  0  0  0  0
118 77  2  0  0  0  0
119 78  2  0  0  0  0
120 79  2  0  0  0  0
121 80  2  0  0  0  0
122 12  1  0  0  0  0
122 72  1  0  0  0  0
123 13  1  0  0  0  0
123 73  1  0  0  0  0
124 34  1  0  0  0  0
124 64  1  0  0  0  0
125 35  1  0  0  0  0
125 81  1  0  0  0  0
126 36  1  0  0  0  0
126 82  1  0  0  0  0
127 65  1  0  0  0  0
127 75  1  0  0  0  0
128 66  1  0  0  0  0
128 74  1  0  0  0  0
129 67  1  0  0  0  0
129 76  1  0  0  0  0
130 68  1  0  0  0  0
130 77  1  0  0  0  0
131 69  1  0  0  0  0
131 78  1  0  0  0  0
132 70  1  0  0  0  0
132 79  1  0  0  0  0
133 71  1  0  0  0  0
 81133  1  6  0  0  0
134 80  1  0  0  0  0
 82134  1  1  0  0  0
 35135  1  1  0  0  0
 36136  1  6  0  0  0
 65137  1  6  0  0  0
 66138  1  1  0  0  0
 67139  1  1  0  0  0
 68140  1  6  0  0  0
 69141  1  6  0  0  0
 70142  1  1  0  0  0
 81143  1  1  0  0  0
 82144  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]45[H])=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

> <INCHI_KEY>
ORFBKJHXSVFIOK-MPUFZNTQSA-N

> <FORMULA>
C82H54O52

> <MOLECULAR_WEIGHT>
1871.275

> <EXACT_MASS>
1870.158112072

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
165.5002672661758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
6.907485273333332

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.20594568520516

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5471651298136555

> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799136

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000009

> <JCHEM_REFRACTIVITY>
424.0084999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.300  -6.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.916  -4.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.041  15.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.624  20.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.366   0.779   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.283  -5.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.174  20.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.383  -8.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.824  15.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.352   9.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.033   5.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.111  13.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.531   0.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.495  -4.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621  15.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.964  18.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.859   1.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.058  -5.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.087  18.873   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.608  -7.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.912  16.392   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.651   3.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.179   9.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.525  -7.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.141  -5.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.266  15.967   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.755  21.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.393   1.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.704  -5.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.792  21.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.579 -10.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.355  15.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.264   8.268   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.946   6.348   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.405  -1.116   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.829  14.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.425  17.156   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.435  18.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.254  -7.482   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.617  19.043   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.029  -8.415   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.530  17.802   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.378   2.556   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.182   3.527   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.945  -6.716   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.071  17.495   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.225  20.883   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.900  -7.143   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.323  21.694   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.999 -10.876   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.973  16.732   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.911   3.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.646   6.858   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.476   6.178   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.650  18.089   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.565  19.381   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.675  -8.076   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.235  20.453   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.224  -9.943   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.060  17.972   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.404   3.705   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.094   4.768   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.116   6.688   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.797   7.929   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.825  -1.711   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.211  15.712   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.021  -3.238   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.680  15.882   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.796  -4.171   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.768  14.641   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.270  -3.916   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.959  14.238   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.272   3.012   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.480  18.381   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.473  -0.397   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.161  -4.913   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.945  17.909   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.966  -6.770   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.858  16.669   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.091  10.580   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.375  -3.577   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       1.386  13.231   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -4.329  -8.838   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -7.562  -4.594   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      12.687  15.373   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       6.415  22.841   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       9.900   1.612   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       9.929  -4.682   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       0.120  22.764   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       1.354 -11.215   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -6.267  14.081   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -3.795   8.438   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -7.171  -7.649   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      12.296  18.428   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       9.356  21.928   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      10.320  -7.737   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -2.941  23.104   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       4.195 -12.403   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -7.503  16.902   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       8.938   4.538   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      -2.559   5.617   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       5.389   7.419   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       9.454  19.617   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      10.036  18.924   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       7.870  -9.604   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -4.766  20.623   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       6.645 -10.537   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -5.678  19.383   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       5.923   5.168   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       6.132   5.906   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       0.503   5.277   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      -2.466  -2.389   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       9.108  13.211   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       0.226   4.143   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       3.667  19.689   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       6.794  -1.188   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       3.412  -6.293   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -1.381  16.222   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       3.489  -4.647   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -0.468  17.462   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       2.622  10.410   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       6.651  13.425   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       0.481   1.691   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       2.328   7.759   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       0.180  -2.050   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       2.916  13.061   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       4.342  -1.443   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       3.453  17.232   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       4.442  -3.833   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       1.062  17.292   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       1.992  -5.699   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      -0.763  14.811   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -0.850  -4.510   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       0.473  11.990   0.000  0.00  0.00           O+0
HETATM  135  H   UNK     0       2.375   0.079   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       5.008  15.292   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.995  -0.180   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       4.738  15.907   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0       4.246  -2.305   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       2.593  17.122   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.600  -2.644   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0       0.150  16.052   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0       0.571  -5.105   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      -0.145  13.401   0.000  0.00  0.00           H+0
CONECT    1   14   24                                                       
CONECT    2   14   25                                                       
CONECT    3   15   26                                                       
CONECT    4   16   27                                                       
CONECT    5   17   28                                                       
CONECT    6   18   29                                                       
CONECT    7   19   30                                                       
CONECT    8   20   31                                                       
CONECT    9   21   32                                                       
CONECT   10   23   33                                                       
CONECT   11   22   34                                                       
CONECT   12   36  122                                                       
CONECT   13   35  123                                                       
CONECT   14    1    2   71                                                  
CONECT   15    3   37   72                                                  
CONECT   16    4   38   74                                                  
CONECT   17    5   43   75                                                  
CONECT   18    6   39   76                                                  
CONECT   19    7   40   77                                                  
CONECT   20    8   41   78                                                  
CONECT   21    9   42   79                                                  
CONECT   22   11   44   73                                                  
CONECT   23   10   64   80                                                  
CONECT   24    1   45   83                                                  
CONECT   25    2   45   84                                                  
CONECT   26    3   46   85                                                  
CONECT   27    4   47   86                                                  
CONECT   28    5   52   87                                                  
CONECT   29    6   48   88                                                  
CONECT   30    7   49   89                                                  
CONECT   31    8   50   90                                                  
CONECT   32    9   51   91                                                  
CONECT   33   10   53   92                                                  
CONECT   34   11   54  124                                                  
CONECT   35   13   65  125  135                                             
CONECT   36   12   66  126  136                                             
CONECT   37   15   38   55                                                  
CONECT   38   16   37   56                                                  
CONECT   39   18   41   57                                                  
CONECT   40   19   42   58                                                  
CONECT   41   20   39   59                                                  
CONECT   42   21   40   60                                                  
CONECT   43   17   44   61                                                  
CONECT   44   22   43   62                                                  
CONECT   45   24   25   93                                                  
CONECT   46   26   55   94                                                  
CONECT   47   27   56   95                                                  
CONECT   48   29   57   96                                                  
CONECT   49   30   58   97                                                  
CONECT   50   31   59   98                                                  
CONECT   51   32   60   99                                                  
CONECT   52   28   61  100                                                  
CONECT   53   33   63  101                                                  
CONECT   54   34   62  102                                                  
CONECT   55   37   46  103                                                  
CONECT   56   38   47  104                                                  
CONECT   57   39   48  105                                                  
CONECT   58   40   49  106                                                  
CONECT   59   41   50  107                                                  
CONECT   60   42   51  108                                                  
CONECT   61   43   52  109                                                  
CONECT   62   44   54  110                                                  
CONECT   63   53   64  111                                                  
CONECT   64   23   63  124                                                  
CONECT   65   35   67  127  137                                             
CONECT   66   36   68  128  138                                             
CONECT   67   65   69  129  139                                             
CONECT   68   66   70  130  140                                             
CONECT   69   67   81  131  141                                             
CONECT   70   68   82  132  142                                             
CONECT   71   14  112  133                                                  
CONECT   72   15  113  122                                                  
CONECT   73   22  114  123                                                  
CONECT   74   16  115  128                                                  
CONECT   75   17  116  127                                                  
CONECT   76   18  117  129                                                  
CONECT   77   19  118  130                                                  
CONECT   78   20  119  131                                                  
CONECT   79   21  120  132                                                  
CONECT   80   23  121  134                                                  
CONECT   81   69  125  133  143                                             
CONECT   82   70  126  134  144                                             
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   58                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
CONECT  109   61                                                            
CONECT  110   62                                                            
CONECT  111   63                                                            
CONECT  112   71                                                            
CONECT  113   72                                                            
CONECT  114   73                                                            
CONECT  115   74                                                            
CONECT  116   75                                                            
CONECT  117   76                                                            
CONECT  118   77                                                            
CONECT  119   78                                                            
CONECT  120   79                                                            
CONECT  121   80                                                            
CONECT  122   12   72                                                       
CONECT  123   13   73                                                       
CONECT  124   34   64                                                       
CONECT  125   35   81                                                       
CONECT  126   36   82                                                       
CONECT  127   65   75                                                       
CONECT  128   66   74                                                       
CONECT  129   67   76                                                       
CONECT  130   68   77                                                       
CONECT  131   69   78                                                       
CONECT  132   70   79                                                       
CONECT  133   71   81                                                       
CONECT  134   80   82                                                       
CONECT  135   35                                                            
CONECT  136   36                                                            
CONECT  137   65                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   68                                                            
CONECT  141   69                                                            
CONECT  142   70                                                            
CONECT  143   81                                                            
CONECT  144   82                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  318    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₂H₅₄O₅₂

Average Mass

1871.2750 Da

Monoisotopic Mass

1870.15811 Da

IUPAC Name

(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]45[H])=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

InChI Identifier

InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

InChI Key

ORFBKJHXSVFIOK-MPUFZNTQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Carboxylic acid ester
Lactone
Ether
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.04	ALOGPS
logP	6.91	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	424.01 m³·mol⁻¹	ChemAxon
Polarizability	165.5 Å³	ChemAxon
Number of Rings	16	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018725

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16174842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Heterophylliin D (NP0334016)

MOL for NP0334016 (Heterophylliin D)

3D MOL for NP0334016 (Heterophylliin D)

3D SDF for NP0334016 (Heterophylliin D)

3D-SDF for NP0334016 (Heterophylliin D)

PDB for NP0334016 (Heterophylliin D)

3D PDB for NP0334016 (Heterophylliin D)

SMILES for NP0334016 (Heterophylliin D)

INCHI for NP0334016 (Heterophylliin D)

Structure for NP0334016 (Heterophylliin D)

3D Structure for NP0334016 (Heterophylliin D)